Basic information
- CAS
85888-81-9- Standard SMILES
O=C(O)c1ccccc1CCl- InChIKey
YTEUDCIEJDRJTM-UHFFFAOYSA-N- Molecular formula
- C8H7ClO2
- Average molar mass
- 170.59 g/mol
- Monoisotopic mass
- 170.0134572
Names & identifiers
- Preferred name
- 2-(Chloromethyl)benzoic acid
- IUPAC
- 2-(chloromethyl)benzoic acid
- English name
- 2-(Chloromethyl)benzoic acid
- Molecular formula
- C8H7ClO2
- Molecular weight
- 170.59
Names & synonyms
2-(Chloromethyl)benzoic acidDTXSID60304490RefChem:460356DTXCID30255622630-162-385888-81-9MFCD06208434Tranexamic Acid Impurity 162-(chloromethyl)benzoicacidNSC165904alpha-chloro-toluic acid(chloromethyl)benzoic acid
Show more names
RARECHEM AL BO 1528α-Chloro-o-toluic acido-Chloromethylbenzoic acidBenzoic acid, 2-(chloromethyl)-2-(Chloromethyl)benzoic acid 99%2-(chloromethyl)benzenemacetic acid2-(Chloromethyl)benzoic acid >=97.0% (GC)
alpha-Chloro-o-toluic acid2-Chloromethyl benzoic acidSCHEMBL602386YTEUDCIEJDRJTM-UHFFFAOYSA-NSBB062706AKOS005137898FC36693NSC-165904
Database identifiers
- CAS
85888-81-9- PubChem CID
- 296106
- DTXSID
DTXSID60304490- EC Number
- 630-162-3
- Nikkaji
- J2.015.502G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Melting point
- 135 · 135-135.5 °C
- Boiling point
- 305.7 · 305.7±17.0 °C(Predicted)
- Density
- 1.315 · 1.315±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 3.73 · 3.73±0.36(Predicted)
- form
- crystalline needles
- color
- Colourless to white crystals
- BRN
- 1940772 · 1940772
- InChI
- InChI=1S/C8H7ClO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2,(H,10,11)
- InChIKey
- YTEUDCIEJDRJTM-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC=C1CCl
- CAS DataBase Reference
- 85888 · 85888-81-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.1%)
Safety data
- wgk
- 3
- ridadr
- 3261
- hs_code
- 2916399090
- risk_code
- 22-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- Ⅲ
- Hazard statements
- H302-H314
- Hazard Classifications
- Acute Tox. 4 OralSkin Corr. 1B
- Precautionary statements
- P260-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338
Chemistry & industry
Applications
Uses2-Chloromethylbenzoic Acid acts as a reagent for the synthesis of (azolyl)methyl)arylbenzamides as dual inhibitors of VEGFR-1/2 kinases.
Upstream & downstream products
Downstream products
Suppliers100 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
西安华瑞致远生物科技有限公司18014474522 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
河北立业化学制品有限公司0310-6697998 13930001710 · [email protected]
Related reactions
2 records
Compound notes
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